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Receptor
PDB id Resolution Class Description Source Keywords
5APK 2.1 Å NON-ENZYME: SIGNAL_HORMONE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS TRANSCRIPTION RORG LIGAND RORG AGONIST STRUCTURE-BASED DE
Ref.: BENZOXAZEPINES ACHIEVE POTENT SUPPRESSION OF IL-17 IN HUMAN T-HELPER 17 (TH 17) CELLS THROUGH AN INDUC BINDING MODE TO THE NUCLEAR RECEPTOR ROR GAMMA. CHEMMEDCHEM V. 11 207 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
76E B:1501;
A:1487;
Valid;
Valid;
none;
none;
ic50 = 0.04 uM
528.904 C23 H17 Cl F4 N2 O4 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5APK 2.1 Å NON-ENZYME: SIGNAL_HORMONE LIGAND COMPLEX OF RORG LBD HOMO SAPIENS TRANSCRIPTION RORG LIGAND RORG AGONIST STRUCTURE-BASED DE
Ref.: BENZOXAZEPINES ACHIEVE POTENT SUPPRESSION OF IL-17 IN HUMAN T-HELPER 17 (TH 17) CELLS THROUGH AN INDUC BINDING MODE TO THE NUCLEAR RECEPTOR ROR GAMMA. CHEMMEDCHEM V. 11 207 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 286 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 174 families.
1 4WQP - 3SX C24 H33 N3 O3 S CC(C)CN(Cc....
2 5APK ic50 = 0.04 uM 76E C23 H17 Cl F4 N2 O4 S c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 76E; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 76E 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5APK; Ligand: 76E; Similar sites found with APoc: 208
This union binding pocket(no: 1) in the query (biounit: 5apk.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5Y02 HBX None
3 5X80 SAL None
4 6DIO CIT None
5 1HBK MYR None
6 5NNT DPV None
7 5Y02 MXN None
8 3BY9 SIN None
9 5CHR 4NC None
10 4RJD TFP None
11 4WG0 CHD None
12 4F4S EFO None
13 2VWA PTY None
14 2I6U NVA 1.13208
15 6CB2 OLC 1.50943
16 2OZ5 7XY 1.50943
17 2GJ5 VD3 1.85185
18 1WKM MET 1.88679
19 2UW1 GVM 1.88679
20 6D28 NEC 1.88679
21 1YC4 43P 1.89394
22 5SVV FMN 2.18978
23 4G86 BNT 2.26415
24 2RH1 CLR 2.26415
25 4Q9N 0WE 2.26415
26 5H06 MAL 2.26415
27 5UC4 83S 2.27273
28 2QES ADE 2.29885
29 2CHT TSA 2.3622
30 6BR8 PGV 2.38095
31 1DTL BEP 2.48447
32 2BHW NEX 2.58621
33 5YX4 HCC 2.58621
34 4O79 ASC 2.64151
35 4P87 4NP 2.64151
36 3B9Z CO2 2.64151
37 1Z6K OAA 2.64151
38 4REI 3MV 2.64901
39 2WOR 2AN 3
40 5OKL PAM 3.01887
41 5FQK 6NT 3.01887
42 5EEH P9P 3.01887
43 6B9T 2HE 3.01887
44 2JAP J01 3.23887
45 4UBS DIF 3.30789
46 1Q7E MET 3.39623
47 6FK6 DOK 3.39623
48 3X01 AMP 3.56234
49 1FX8 BOG 3.77358
50 3BP1 GUN 3.7931
51 4OGQ 7PH 3.91061
52 3KO0 TFP 3.9604
53 1J78 VDY 4.15094
54 2XN5 FUN 4.15094
55 5E70 RCD 4.15094
56 1J1R ADE 4.21456
57 5N8V KZZ 4.34783
58 5UC9 MYR 4.42478
59 2GBB CIT 4.48718
60 3O01 DXC 4.5283
61 4MRP GSH 4.5283
62 1XMY ROL 4.5283
63 4O4Z N2O 4.54545
64 4V1F BQ1 4.65116
65 2Z6C FMN 4.65116
66 4XCP PLM 4.70588
67 5DKK FMN 4.82759
68 5X3R 7Y3 4.87805
69 3ZH4 FLC 4.90566
70 2Z9V PXM 4.90566
71 4BIX ADP 4.90566
72 6FBA D48 4.90566
73 5V4R MGT 4.93827
74 4V3I ASP LEU THR ARG PRO 5.05837
75 3VVY ET 5.15464
76 4YJK URA 5.15873
77 4UYF 73B 5.19481
78 2PX6 DH9 5.28302
79 4DW4 U5P 5.38922
80 2YLD CMO 5.51181
81 5EW9 5VC 5.66038
82 3AQT RCO 5.71429
83 3EWK FAD 5.72687
84 2IDO TMP 5.91398
85 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.03774
86 6A46 DCM 6.03774
87 4MWV BCZ 6.03774
88 5N26 CPT 6.04396
89 5I8F ML1 6.06061
90 4URN NOV 6.22222
91 5UGW GSH 6.28571
92 3TL1 JRO 6.28931
93 3CYI ATP 6.36364
94 6AP8 BNY 6.41509
95 5W7B MYR 6.41509
96 1ZDT PEF 6.639
97 1NF8 BOG 6.76329
98 2HJ9 AI2 6.78733
99 4RQL SNE 6.79245
100 4JX1 CAH 6.79245
101 3IX9 MTX 6.84211
102 5XJ7 87O 6.96517
103 1RV1 IMZ 7.05882
104 5B0I BOG 7.16981
105 1LOX RS7 7.16981
106 3SE5 ANP 7.16981
107 2HHP FLC 7.54717
108 3DTU DXC 7.63359
109 1OW4 2AN 7.75194
110 2GWH PCI 7.92453
111 1JU4 BEZ 8.30189
112 3W54 RNB 8.30189
113 2D5X L35 8.51064
114 5MWE TCE 8.57143
115 1LNX URI 8.64198
116 4P86 5GP 8.74317
117 4WGF HX2 8.78049
118 1YP0 PEF 8.78661
119 1UO4 PIH 8.82353
120 5TDF ADE 9.0566
121 1OF8 PEP 9.0566
122 1ZPD CIT 9.0566
123 2CB8 MYA 9.1954
124 3WBG 2AN 9.43396
125 1R6N 434 9.47867
126 5OCA 9QZ 9.52381
127 3TFC PEP 9.81132
128 1XVB 3BR 10
129 2C3Q GTX 10.1215
130 5OSW DIU 10.1887
131 6A56 LAT 10.3659
132 3UU7 2OH 10.757
133 5W0E 9U4 10.8108
134 3RMK BML 10.8434
135 5XNA SHV 10.8696
136 5CX6 CDP 10.9434
137 3B99 U51 10.9434
138 5AAV GW5 11.1111
139 2QE4 JJ3 11.2903
140 5KOD IAC 11.3208
141 3N75 G4P 11.3208
142 3B6C SDN 11.5385
143 1T0S BML 11.6279
144 3KP6 SAL 11.9205
145 1TV5 N8E 12.0755
146 2XN3 ID8 12.5
147 5HZ9 5M8 13.3333
148 5Z84 CHD 13.5593
149 5ZCO CHD 13.5593
150 5W97 CHD 13.5593
151 5ZCO PGV 13.5593
152 5Z84 PGV 13.5593
153 3V78 ET 13.9423
154 4ONT SIA GAL BGC 14.7287
155 4A7W GTP 15
156 3WFD AXO 15.0235
157 5KZV HCD 15.748
158 3KJQ B94 15.7895
159 2BCG GER 17.4757
160 5ZQ4 AMP 17.9487
161 5HCV 60R 20.6226
162 1YYE 196 20.7547
163 2JC9 ADN 20.7547
164 2I0G I0G 21.4008
165 2QZO KN1 21.7054
166 2QA8 GEN 21.7054
167 2BJ4 OHT 22.2222
168 3UUD EST 22.3108
169 3UUA 0CZ 22.3108
170 1U3R 338 22.8216
171 3TDC 0EU 23.0189
172 4POJ 2VP 23.3766
173 4M8E 29V 23.3766
174 1HG4 LPP 24.1509
175 2E2R 2OH 25.4098
176 1ECM TSA 25.6881
177 1YOK P6L 30.0781
178 1YUC EPH 30.1961
179 1DB1 VDX 31.2741
180 1ZDU P3A 31.4286
181 5UNJ RJW 31.4286
182 1PZL MYR 32.0675
183 3FS1 MYR 33.0435
184 3GZ9 D32 33.9623
185 4DK7 0KS 36.9811
186 3KDU NKS 37.3585
187 3ET1 ET1 37.3585
188 3FEI CTM 37.3585
189 2JHP GUN 38.4615
190 3BEJ MUF 38.6555
191 3OKI OKI 39.485
192 3IPQ 965 40
193 5ICK FEZ 40.1747
194 3RUU 37G 40.1747
195 3H0A 9RA 40.3774
196 3T03 3T0 40.3774
197 2P4Y C03 40.3774
198 1FM9 9CR 40.3774
199 3G9E RO7 40.3774
200 3H0A D30 40.3774
201 3ET3 ET1 40.3774
202 2PRG BRL 40.3774
203 4HEE 14R 40.3774
204 3B1M KRC 40.3774
205 2HFP NSI 40.3774
206 4OIV XX9 41.1504
207 4DM8 REA 45.6604
208 3NB0 G6P 46.1538
Pocket No.: 2; Query (leader) PDB : 5APK; Ligand: 76E; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 5apk.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4M51 BEZ 2.26415
2 5IM3 DTP 2.26415
3 1IXE CIT 2.64151
4 5BVT PAM 2.98507
5 4DDY DN6 3.42205
6 4P3H 25G 3.62694
7 4N4J HG1 3.77358
8 5I8G 69E 3.77358
9 1O98 2PG 3.77358
10 2YOO K2B 3.77358
11 4HZX G39 4.15094
12 5LUN OGA 4.15094
13 1RTW MP5 4.54545
14 4G8R 96P 5.66038
15 4CSD MFU 5.66038
16 6AC9 ANP 5.66038
17 1AFS TES 6.03774
18 1GJW GLC 6.03774
19 4CIB 7UZ 6.79245
20 6HQD SRT 6.79245
21 5C9J DAO 7.07071
22 3BPX SAL 7.43243
23 3G4Q MCH 7.53425
24 3ANY 2A3 9.0566
25 2Z6D FMN 9.23077
26 1P6O HPY 9.93789
27 6C0B PAM 10.8974
28 6F7X MFU 11.1111
29 1N9L FMN 20.1835
30 1G2N EPH 28.0303
31 1V08 NTZ 30.7692
32 3IGZ 3PG 38.4615
33 3IGZ 2PG 38.4615
34 1FM9 570 40.3774
35 3KMR EQN 46.0377
36 3BJC WAN 46.1538
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